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Virtual screening-driven identification of human carbonic anhydrase inhibitors incorporating an original, new pharmacophore

Pala, Nicolino and Dallocchio, Roberto and Dessì, Alessandro and Brancale, Andrea and Carta, Fabrizio and Ihm, Simone and Maresca, Alfonso and Sechi, Mario and Supuran, Claudiu T. (2011) Virtual screening-driven identification of human carbonic anhydrase inhibitors incorporating an original, new pharmacophore. Bioorganic & Medicinal Chemistry Letters, Vol. 21 (8), p. 2515-2520. eISSN 1464-3405. Article.

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DOI: 10.1016/j.bmcl.2011.02.059

Abstract

Combinated ligand- and pharmacophore-based virtual screening approaches were used to discover novel potential pharmacophores acting as carbonic anhydrase (CA, EC 4.2.1.1) inhibitors (CAIs). A free database of commercially available compounds was screened through drug-like filters using a four-point pharmacophore, and followed by docking calculation within the active site of an X-ray structure of isoform CA II. One compound, bearing a trifluoro-dihydroxy-propanone moiety, showed an interesting, selective inhibitory activity in low micromolar range against this isoform versus CA I. The chemical originality of this new pharmacophore can represent an important bioisosteric alternative to the sulfonamido-based functionalities, thus leading to the development of a new classes of CAIs.

Item Type:Article
ID Code:5742
Status:Published
Refereed:Yes
Uncontrolled Keywords:Human carbonic anhydrase, CA inhibitors, virtual screening
Subjects:Area 03 - Scienze chimiche > CHIM/08 Chimica farmaceutica
Divisions:001 Università di Sassari > 01 Dipartimenti > Farmaco, chimico, tossicologico
002 Altri enti e centri di ricerca del Nord Sardegna > CNR-Consiglio Nazionale delle Ricerche > Istituto di chimica biomolecolare, Sassari
Publisher:Elsevier Science
eISSN:1464-3405
Deposited On:26 May 2011 09:46

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